benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one

C31H29N5O4 — CID 159519724

IUPACbenzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)Oc1ncccc1-n1cccc12.O=c1[nH]cccc1-n1cccc1
InChIInChI=1S/C22H21N3O3.C9H8N2O/c26-21(27-16-17-6-2-1-3-7-17)24-14-10-22(11-15-24)19-9-5-13-25(19)18-8-4-12-23-20(18)28-22;12-9-8(4-3-5-10-9)11-6-1-2-7-11/h1-9,12-13H,10-11,14-16H2;1-7H,(H,10,12)
InChIKeyMBQOQHRMYMOOBU-UHFFFAOYSA-N
MW535.60 g/mol
LogP5.06
Rot. Bonds3

About benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one

benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one (PubChem CID 159519724) has the molecular formula C31H29N5O4 and a molecular weight of 535.60 g/mol. Its IUPAC name is benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one.

Molecular Properties

Compound Namebenzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one
PubChem CID159519724
Molecular FormulaC31H29N5O4
Molecular Weight535.60 g/mol
Exact Mass535.22
IUPAC Namebenzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)Oc1ncccc1-n1cccc12.O=c1[nH]cccc1-n1cccc1
InChIInChI=1S/C22H21N3O3.C9H8N2O/c26-21(27-16-17-6-2-1-3-7-17)24-14-10-22(11-15-24)19-9-5-13-25(19)18-8-4-12-23-20(18)28-22;12-9-8(4-3-5-10-9)11-6-1-2-7-11/h1-9,12-13H,10-11,14-16H2;1-7H,(H,10,12)
InChIKeyMBQOQHRMYMOOBU-UHFFFAOYSA-N
XLogP5.06
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one with MolForge

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Related Compounds

benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl spiro[3,4-dihydro-1H-1,8-naphthyridine-2,4'-piperidine]-1'-carboxylate
CID 163321248
benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
CID 70814360
benzyl 2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176887420
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carboxylate
CID 12016071
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carboxylate
CID 134794145
benzyl (4R)-1-oxo-4-phenyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 124560426
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate
CID 145484662
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022

Frequently Asked Questions

What is the IUPAC name of benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one?
The IUPAC name of benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one (CID 159519724) is benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one.
What is the SMILES notation for benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one?
The canonical SMILES for benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one is O=C(OCc1ccccc1)N1CCC2(CC1)Oc1ncccc1-n1cccc12.O=c1[nH]cccc1-n1cccc1.
What is the InChIKey of benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one?
The InChIKey is MBQOQHRMYMOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3.C9H8N2O/c26-21(27-16-17-6-2-1-3-7-17)24-14-10-22(11-15-24)19-9-5-13-25(19)18-8-4-12-23-20(18)28-22;12-9-8(4-3-5-10-9)11-6-1-2-7-11/h1-9,12-13H,10-11,14-16H2;1-7H,(H,10,12).
What are the key properties of benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one?
benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one has a molecular weight of 535.60 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate;3-pyrrol-1-yl-1H-pyridin-2-one is sourced from PubChem (CID 159519724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).